Crystallography Open Database

Information card for entry 1564880

Preview

Coordinates	1564880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 Cu N8 O10 S4
Calculated formula	C16 H26 Cu N8 O10 S4
SMILES	c12[n](ccn1C)[Cu]1([n]3c(n(cc3)C)S2)([OH2])([n]2c(n(cc2)C)Sc2[n]1ccn2C)[OH2].OS(=O)(=O)[O-].OS(=O)(=O)[O-]
Title of publication	Coordination complexes of methimazole with copper: Controlling redox reactions and sulfur extrusion
Authors of publication	Murphy, Jaime M.; Gaertner, Andrea A.E.; Owen, Amanda M.; Struder, Samantha; McMillen, Colin D.; Wetzler, Modi; Brumaghim, Julia L.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119568
a	8.0915 ± 0.0004 Å
b	8.6847 ± 0.0005 Å
c	9.5541 ± 0.0005 Å
α	84.5081 ± 0.0019°
β	87.577 ± 0.0019°
γ	89.586 ± 0.002°
Cell volume	667.71 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269844 (current)	2021-10-07	cif/ Adding structures of 1564880 via cif-deposit CGI script.	1564880.cif